5273465
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.7756   -0.7135    0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -2.4516   -0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    1.6142    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    1.8232   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    0.1938   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    3.2300    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -0.2808   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.6170   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -0.5618   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -1.4113    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -1.1841    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.8814   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -0.9180    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461    1.1477   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    0.2479    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273    2.3245   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    1.8158    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    1.1878    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    1.6349   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -0.0046   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073    0.0630    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    3.4436    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    3.9755   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    3.3500    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -0.1211   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -1.9153    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -2.1120    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.5916   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.6204    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    2.0553   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    0.4546    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5273465

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
30
6
13
4
28
10
29
21
5
15
17
2
18
14
22
19
11
16
26
25
24
27
8
9
20
3
23
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
5 0.28
7 0.03
8 0.71
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
6 7 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005077790000001E

>  <PUBCHEM_MMFF94_ENERGY>
50.621

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114186388284336539
104564 63 18058174921024469048
10608611 8 18334853905350037869
10980938 120 18411417340882698252
11471102 20 18411978074501178020
11615757 297 18201726171309102619
116883 192 17982171111150494572
12654215 9 18410569583353577588
14026960 21 18191872442410919425
14866123 147 15814237427121591931
15219456 202 18335420171086659953
15775835 57 18268713985777005532
18186145 218 18342183215343117051
20233049 118 18334297591480038524
20339313 130 18271810051749457550
20528008 55 18187361034981534063
20606313 2 18411416194168582750
20681677 76 18407754842144750703
21041028 32 18268993089963430352
21524375 3 18049438437968847978
21639500 275 18340471365879982445
22854114 111 18339923817563265696
23559900 14 18265045843098713523
3060560 45 18060423504208109518
49207404 50 18118974825847628841
5939293 188 18411130377202001664
7364860 26 18412548712335328494
7832392 63 18343014536438389606
81228 2 17620754986022030728
9709674 26 18336269019833789003

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.27
2.71
0.8
3.18
1.19
0.02
0.47
-0.56
-2.34
0.01
0.15
-0.07
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
600.253

>  <PUBCHEM_SHAPE_VOLUME>
173.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
